CAS RN: 2246880-24-8
2-(3,4-Dihydro-2H-1,5-benzodioxepin-6-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260501 | 100mg / 250mg / 1g / 5g / 25g | Out of stock | 3-5 business days | Inquiry |
- Product code: starshine_CAS2246880-24-8
- Purity/Analytical Methods: >99.0%
2246880-24-8 / 2-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
Basic Information
CAS
2246880-24-8
Multi CAS
No
Molecular Formula
C15H21BO4
Molecular Weight
276.140000
Exact Mass
276.153289
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C3C(=CC=C2)OCCCO3
InChI
InChI=1S/C15H21BO4/c1-14(2)15(3,4)20-16(19-14)11-7-5-8-12-13(11)18-10-6-9-17-12/h5,7-8H,6,9-10H2,1-4H3
InChIKey
VIAFPVWOWXAZPP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.6
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
77.77
TPSA
36.92
LogP / Solubility
WLOGP
2.15
MLOGP
1.9
XLogP3
2.15
Consensus LogP
2.07
Log S (ESOL)
-3.06
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.37
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.36
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.88
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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